MMsINC Database Search


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MMsINC code: MMs02085548

Type: Neutral
Formula: C₁₆H₂₃ClN₆O

SMILES:

Clc1cc(Nc2nc(nc(n2)NC(C)C)NC(C)C)c(OC)cc1

InChI:

InChI=1/C16H23ClN6O/c1-9(2)18-14-21-15(19-10(3)4)23-16(22-14)20-12-8-11(17)6-7-13(12)24-5/h6-10H,1-5H3,(H3,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.5259 kcal/mol

Physical Properties
Molecular Weight: 350.854 g/mol	logS: -5.56217	SlogP: 3.9178	Reactive groups: 0

Topological Properties
Globularity: 0.0838541	Sterimol/B1: 2.89288	Sterimol/B2: 4.68084	Sterimol/B3: 6.34146
Sterimol/B4: 7.50245	Sterimol/L: 14.9815

Surface and Volume Properties
Accessible surface: 608.699	Positive charged surface: 423.538	Negative charged surface: 185.161	Volume: 336.5
Hydrophobic surface: 426.439	Hydrophilic surface: 182.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.